Grayanotoxin XVIII
Basic information
- CAS
70474-76-9- Standard SMILES
C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O- InChIKey
AHMSDGIIEDDLQI-IQDQMAIWSA-N- Molecular formula
- C20H32O4
- Average molar mass
- 336.5 g/mol
- Monoisotopic mass
- 336.2300595
Overview
Grayanotoxin XVIII has been reported in Kalmia latifolia and Pieris japonica with data available.
Names & identifiers
- Preferred name
- Grayanotoxin XVIII
- IUPAC
- (1R,3R,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol
- English name
- Grayanotox-10(20)-ene-3β,5,6β,16-tetrol
- Molecular formula
- C20H32O4
- Molecular weight
- 336.46568
Names & synonyms
Grayanotoxin XVIII70474-76-9Grayanotox-10(20)-ene-3beta,5,6beta,16-tetrolCHEMBL453541orb1992267DTXSID301383305AKOS040734486NS00093897T124360(1R,3S,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrolGrayanotox-10(20)-ene-3β,5,6β,16-tetrol
Database identifiers
- CAS
70474-76-9- PubChem CID
- 44559345
- DTXSID
DTXSID301383305- ChEMBL
CHEMBL453541- Nikkaji
- J18.848D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 586
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Related reactions
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Compound notes
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